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Chlorine in PDB 6bp0: Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor

Enzymatic activity of Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor

All present enzymatic activity of Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor, PDB code: 6bp0 was solved by R.M.Counago, C.V.Dos Reis, G.P.De Souza, A.Azevedo, C.Guimaraes, A.Mascarello, F.Gama, M.Ferreira, K.B.Massirer, P.Arruda, A.M.Edwards, J.Elkins, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.81 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 92.222, 95.118, 193.553, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 22.6

Other elements in 6bp0:

The structure of Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor (pdb code 6bp0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor, PDB code: 6bp0:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 6bp0

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Chlorine binding site 1 out of 7 in the Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:61.0
occ:1.00
 NE2 A:HIS258 3.3 37.5 1.0
NH2 A:ARG148 3.5 40.7 1.0
NH1 A:ARG148 3.9 39.8 1.0
O A:HOH647 4.0 51.1 1.0
O A:HOH526 4.1 47.4 1.0
CE1 A:HIS258 4.1 37.0 1.0
CZ A:ARG148 4.2 38.7 1.0
CD2 A:HIS258 4.3 36.8 1.0

Chlorine binding site 2 out of 7 in 6bp0

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Chlorine binding site 2 out of 7 in the Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:72.6
occ:1.00
 NE2 A:HIS171 3.0 34.1 1.0
O A:HOH511 3.2 47.1 1.0
CG A:GLN95 3.6 38.8 1.0
NE2 A:GLN95 3.7 31.2 1.0
CD2 A:HIS171 3.8 34.4 1.0
CE1 A:HIS171 4.0 36.3 1.0
CD A:GLN95 4.2 34.8 1.0
CB A:GLN95 4.8 38.9 1.0
O A:GLN95 5.0 34.1 1.0

Chlorine binding site 3 out of 7 in 6bp0

Go back to Chlorine Binding Sites List in 6bp0
Chlorine binding site 3 out of 7 in the Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:71.6
occ:1.00
 CE B:LYS85 3.6 54.3 1.0
NZ B:LYS85 3.8 55.6 1.0
NH2 B:ARG203 4.7 30.0 1.0
O B:HOH612 5.0 37.4 1.0

Chlorine binding site 4 out of 7 in 6bp0

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Chlorine binding site 4 out of 7 in the Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:52.5
occ:1.00
 O B:HOH571 3.8 45.5 1.0
NE2 B:HIS171 3.8 33.8 1.0
CG B:GLN95 3.9 39.0 1.0
NE2 B:GLN95 3.9 34.1 1.0
CE B:LYS98 4.2 65.1 1.0
CD2 B:HIS171 4.3 34.1 1.0
CD B:GLN95 4.5 36.8 1.0
CB B:GLN95 4.5 39.2 1.0
CD B:LYS98 4.8 60.2 1.0
CA B:GLN95 4.9 38.4 1.0
CE1 B:HIS171 5.0 34.0 1.0

Chlorine binding site 5 out of 7 in 6bp0

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Chlorine binding site 5 out of 7 in the Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:62.6
occ:1.00
 NE2 B:HIS258 3.2 46.8 1.0
NH2 B:ARG148 3.6 41.7 1.0
CE1 B:HIS258 3.9 49.0 1.0
NH1 B:ARG148 4.0 45.0 1.0
CD2 B:HIS258 4.2 46.8 1.0
CZ B:ARG148 4.3 43.2 1.0

Chlorine binding site 6 out of 7 in 6bp0

Go back to Chlorine Binding Sites List in 6bp0
Chlorine binding site 6 out of 7 in the Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl402

b:65.8
occ:1.00
 NE2 C:HIS258 3.4 42.8 1.0
NH2 C:ARG148 3.6 45.3 1.0
NH1 C:ARG148 4.0 41.1 1.0
O C:HOH621 4.1 53.2 1.0
CE1 C:HIS258 4.1 44.9 1.0
CZ C:ARG148 4.3 43.2 1.0
CD2 C:HIS258 4.5 42.5 1.0

Chlorine binding site 7 out of 7 in 6bp0

Go back to Chlorine Binding Sites List in 6bp0
Chlorine binding site 7 out of 7 in the Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl405

b:80.5
occ:1.00
 NH2 D:ARG89 3.0 30.0 1.0
NH1 D:ARG89 3.5 30.0 1.0
CZ D:ARG89 3.7 30.0 1.0
NZ D:LYS85 3.9 54.0 1.0
CE D:LYS85 4.4 50.9 1.0
O D:HOH627 4.6 25.8 1.0
CD D:LYS85 4.7 48.2 1.0
NE D:ARG89 5.0 30.0 1.0

Reference:

R.M.Counago, C.V.Dos Reis, G.P.De Souza, A.Azevedo, C.Guimaraes, A.Mascarello, F.Gama, M.Ferreira, K.B.Massirer, P.Arruda, A.M.Edwards, J.Elkins, Structural Genomics Consortium (Sgc). Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)-2-Phenylaminopteridinone Inhibitor To Be Published.
Page generated: Fri Jul 26 22:58:43 2024

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